1H-1-benzazepine-3-carbaldehyde

C11H9NO — CID 19105078

IUPAC1H-1-benzazepine-3-carbaldehyde
SMILESO=CC1=CNc2ccccc2C=C1
InChIInChI=1S/C11H9NO/c13-8-9-5-6-10-3-1-2-4-11(10)12-7-9/h1-8,12H
InChIKeyRLKDAQKJMRBCEU-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.21
Rot. Bonds1

About 1H-1-benzazepine-3-carbaldehyde

1H-1-benzazepine-3-carbaldehyde (PubChem CID 19105078) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 1H-1-benzazepine-3-carbaldehyde.

Molecular Properties

Compound Name1H-1-benzazepine-3-carbaldehyde
PubChem CID19105078
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name1H-1-benzazepine-3-carbaldehyde
SMILESO=CC1=CNc2ccccc2C=C1
InChIInChI=1S/C11H9NO/c13-8-9-5-6-10-3-1-2-4-11(10)12-7-9/h1-8,12H
InChIKeyRLKDAQKJMRBCEU-UHFFFAOYSA-N
XLogP2.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-1-benzazepine-3-carbaldehyde?
The IUPAC name of 1H-1-benzazepine-3-carbaldehyde (CID 19105078) is 1H-1-benzazepine-3-carbaldehyde.
What is the SMILES notation for 1H-1-benzazepine-3-carbaldehyde?
The canonical SMILES for 1H-1-benzazepine-3-carbaldehyde is O=CC1=CNc2ccccc2C=C1.
What is the InChIKey of 1H-1-benzazepine-3-carbaldehyde?
The InChIKey is RLKDAQKJMRBCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c13-8-9-5-6-10-3-1-2-4-11(10)12-7-9/h1-8,12H.
What are the key properties of 1H-1-benzazepine-3-carbaldehyde?
1H-1-benzazepine-3-carbaldehyde has a molecular weight of 171.20 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1-benzazepine-3-carbaldehyde is sourced from PubChem (CID 19105078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).